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fun-optx.c File Reference
#include <math.h>
#include <stddef.h>
#include "functionals.h"

Macros

#define __CVERSION__
 

Functions

static int optx_isgga (void)
 
static int optx_read (const char *conf_line)
 
static real optx_energy (const FunDensProp *dens_prop)
 
static void optx_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 
static void optx_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 
static void optx_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 

Variables

Functional OPTXFunctional
 
static const real OPTX_THRESHOLD = 1e-14
 
static const real GAMMA = 0.006
 

Detailed Description

Implementation of OPTX exchange functional and its derivatives.

this is just the gradient corrected term for KT3 functional

Reference: N.C. Handy and A.J. Cohen, Mol. Phys., 99, 403 (2001). Keal, Tozer, in press (2004). implemented by Dave Wilson (david.nosp@m.wi@k.nosp@m.jemi..nosp@m.uio..nosp@m.no) NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ optx_energy()

static real optx_energy ( const FunDensProp dens_prop)
static

◆ optx_first()

◆ optx_isgga()

static int optx_isgga ( void  )
static

◆ optx_read()

static int optx_read ( const char *  conf_line)
static

References fun_set_hf_weight.

◆ optx_second()

◆ optx_third()

Variable Documentation

◆ GAMMA

const real GAMMA = 0.006
static

◆ OPTX_THRESHOLD

const real OPTX_THRESHOLD = 1e-14
static

◆ OPTXFunctional

Functional OPTXFunctional
Initial value:

Referenced by kt3_read(), and olyp_read().

optx_energy
static real optx_energy(const FunDensProp *dens_prop)
Definition: fun-optx.c:92
optx_second
static void optx_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-optx.c:155
optx_first
static void optx_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-optx.c:118
optx_third
static void optx_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-optx.c:209
optx_isgga
static int optx_isgga(void)
Definition: fun-optx.c:50
optx_read
static int optx_read(const char *conf_line)
Definition: fun-optx.c:75